ACCESSION: MSBNK-MSSJ-MSJ01669
RECORD_TITLE: Brotizolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 V; [M+H]+ Isotopolog ion
DATE: 2023.03.27
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230327-2_Revised.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Brotizolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₀BrClN₄S
CH$EXACT_MASS: 391.949792
CH$SMILES: CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
CH$LINK: CAS 57801-81-7
CH$LINK: CHEMSPIDER 2357
CH$LINK: INCHIKEY UMSGKTJDUHERQW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2451

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.988 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 394.955022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-08fr-1790000000-15d52570391468b9a823
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  42.3 5624 61
  52.2 1255 14
  56.3 1799 20
  57.3 1692 18
  58.2 2260 25
  63.3 7847 86
  66.3 27385 299
  69.4 2190 24
  76.3 4576 50
  78.2 6057 66
  82.3 2294 25
  85.3 3381 37
  93.3 1255 14
  95.3 1255 14
  96.1 1255 14
  102.2 3585 39
  103.1 2343 26
  104.2 2861 31
  105.9 1255 14
  108.2 13332 146
  109.2 53243 582
  110.2 1255 14
  111.1 2288 25
  112.3 1199 13
  114.1 2555 28
  115.2 3380 37
  117.3 3489 38
  119.2 3713 41
  121.1 3428 37
  122.2 3980 44
  123.1 4919 54
  127.2 1255 14
  129.3 1799 20
  130.2 1255 14
  132.2 3996 44
  133.1 20672 226
  134.1 4766 52
  135.2 11661 127
  136.2 17156 188
  137.0 2891 32
  138.1 14530 159
  139.2 6239 68
  140.1 4022 44
  141.2 1255 14
  147.0 2180 24
  148.0 2170 24
  149.1 1771 19
  151.2 8049 88
  152.2 5997 66
  153.3 1248 14
  153.9 1248 14
  155.1 1689 18
  157.2 1255 14
  159.4 939 10
  162.0 8952 98
  164.1 3707 41
  165.0 3862 42
  166.2 17961 196
  167.3 1799 20
  168.2 1884 21
  171.2 22297 244
  173.0 2539 28
  174.0 1255 14
  176.1 9155 100
  177.1 19682 215
  178.1 13097 143
  179.1 19302 211
  180.1 3161 35
  182.1 2888 32
  183.1 13715 150
  184.1 9410 103
  185.1 1631 18
  185.9 1715 19
  187.1 5896 64
  188.1 10697 117
  190.0 17357 190
  191.2 5373 59
  192.2 6519 71
  194.2 4197 46
  194.9 1716 19
  196.2 19553 214
  197.0 1761 19
  198.1 1255 14
  200.0 3616 40
  201.2 8674 95
  202.0 9623 105
  203.1 7065 77
  204.1 8816 96
  205.1 7585 83
  206.3 9962 109
  207.1 2496 27
  209.2 30635 335
  210.1 91380 999
  211.1 43052 471
  212.0 4605 50
  213.1 6293 69
  214.0 9854 108
  215.1 4157 45
  216.1 6720 73
  217.1 2232 24
  218.2 4331 47
  219.1 10489 115
  220.0 2915 32
  220.9 3898 43
  222.1 6255 68
  223.1 15135 165
  224.2 17006 186
  225.2 5197 57
  226.1 14278 156
  227.2 6012 66
  228.2 4088 45
  229.3 2514 27
  230.2 5045 55
  231.1 4362 48
  232.7 2345 26
  235.2 19446 213
  236.1 4297 47
  237.2 1381 15
  238.3 4227 46
  240.1 2338 26
  241.1 5399 59
  242.1 3509 38
  243.1 5512 60
  245.0 15971 175
  246.1 4899 54
  247.1 7626 83
  248.1 4564 50
  249.2 1917 21
  251.2 4243 46
  253.0 6473 71
  256.2 2812 31
  257.0 4750 52
  258.2 2399 26
  259.2 14378 157
  260.1 4148 45
  261.2 2083 23
  262.9 1255 14
  264.2 1255 14
  269.2 2511 27
  271.2 10028 110
  273.0 3428 37
  277.1 2212 24
  278.2 2402 26
  279.1 12057 132
  281.1 1199 13
  282.2 16431 180
  284.2 4095 45
  285.0 3663 40
  287.1 2758 30
  289.1 1575 17
  290.0 3225 35
  291.0 12124 133
  298.3 1255 14
  299.2 5057 55
  303.0 1843 20
  310.8 1255 14
  314.0 7849 86
  315.8 2431 27
  316.5 1627 18
  330.0 3775 41
  331.1 1255 14
  331.9 2288 25
  340.1 3001 33
  340.8 1255 14
  358.2 1884 21
  365.9 2288 25
  366.8 3775 41
  392.8 5027 55
  394.8 2116 23
//